CID 776058

3-(3,5-dimethyl-1h-pyrazol-4-yl)propanoic acid

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC1=C(C(=NN1)C)CCC(=O)O
InChI
InChI=1S/C8H12N2O2/c1-5-7(3-4-8(11)12)6(2)10-9-5/h3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKey
NKTYLFMWIMKAKT-UHFFFAOYSA-N
Compound name
3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

168.08987 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 136.3
[M+Na]+ 191.07909 145.0
[M-H]- 167.08259 135.1
[M+NH4]+ 186.12369 155.0
[M+K]+ 207.05303 142.5
[M+H-H2O]+ 151.08713 130.1
[M+HCOO]- 213.08807 155.9
[M+CH3COO]- 227.10372 174.9
[M+Na-2H]- 189.06454 139.0
[M]+ 168.08932 136.1
[M]- 168.09042 136.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe